HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12100",
"results": [
{
"id": "mp-18982",
"created_at": "2022-09-04T14:48:28.027545Z",
"structure_string": "Sr6 Ni2 Ir2 O12\n1.0\n6.734991 0.014705 -0.216964\n-0.224539 6.731264 -0.216964\n0.014192 0.014705 6.738470\nSr Ni Ir O\n6 2 2 12\ndirect\n0.749999 0.386374 0.113626 Sr\n0.613625 0.886374 0.250000 Sr\n0.113626 0.750000 0.386374 Sr\n0.250000 0.613626 0.886373 Sr\n0.886374 0.250001 0.613627 Sr\n0.386374 0.113626 0.750000 Sr\n0.750001 0.750000 0.750000 Ni\n0.250000 0.249999 0.250000 Ni\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.787694 0.591144 0.464241 O\n0.591143 0.464240 0.787694 O\n0.464241 0.787693 0.591144 O\n0.035759 0.908857 0.712306 O\n0.908857 0.712307 0.035758 O\n0.712307 0.035759 0.908857 O\n0.212307 0.408857 0.535759 O\n0.408856 0.535759 0.212307 O\n0.535758 0.212306 0.408856 O\n0.964241 0.091143 0.287693 O\n0.287693 0.964241 0.091143 O\n0.091144 0.287694 0.964241 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"Ir",
"O"
],
"chemical_system": "Ir-Ni-O-Sr",
"density": 6.627585462423742,
"density_atomic": 0.0720004398799379,
"volume": 305.5536887925326,
"volume_molar": 8.36403328929939,
"formula_full": "Sr6 Ni2 Ir2 O12",
"formula_reduced": "Sr3NiIrO6",
"formula_anonymous": "ABC3D6",
"energy": -149.17356745,
"energy_per_atom": -6.780616702272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.84756745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.794000Z",
"spacegroup": 167
},
{
"id": "mp-1026778",
"created_at": "2022-09-04T14:48:28.028612Z",
"structure_string": "Ce1 Mg14 Ti1\n1.0\n6.518959 0.168672 0.000017\n-3.113373 5.392041 -0.000018\n0.000004 0.000018 10.425410\nCe Mg Ti\n1 14 1\ndirect\n0.155091 0.827600 0.124999 Ce\n0.162397 0.331194 0.625000 Mg\n0.165041 0.832525 0.625001 Mg\n0.654993 0.331216 0.125000 Mg\n0.663611 0.329995 0.625000 Mg\n0.654963 0.823865 0.125000 Mg\n0.663638 0.833652 0.625000 Mg\n0.338135 0.173240 0.378810 Mg\n0.338132 0.173240 0.871190 Mg\n0.338123 0.664794 0.378779 Mg\n0.338124 0.664792 0.871220 Mg\n0.844931 0.172505 0.365587 Mg\n0.844929 0.172507 0.884413 Mg\n0.833215 0.666611 0.383462 Mg\n0.833212 0.666613 0.866538 Mg\n0.171466 0.335650 0.125001 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ti"
],
"chemical_system": "Ce-Mg-Ti",
"density": 2.358447634078878,
"density_atomic": 0.04301848889049814,
"volume": 371.9331016188729,
"volume_molar": 13.998959320326477,
"formula_full": "Ce1 Mg14 Ti1",
"formula_reduced": "CeMg14Ti",
"formula_anonymous": "ABC14",
"energy": -35.10220506,
"energy_per_atom": -2.19388781625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.10220506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2659227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.164000Z",
"spacegroup": 38
},
{
"id": "mp-1556",
"created_at": "2022-09-04T14:48:28.032801Z",
"structure_string": "Pu1 Te1\n1.0\n0.000000 3.148807 3.148807\n3.148807 0.000000 3.148807\n3.148807 3.148807 0.000000\nPu Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pu",
"Te"
],
"chemical_system": "Pu-Te",
"density": 9.882269206113875,
"density_atomic": 0.032030363944024455,
"volume": 62.44075164101024,
"volume_molar": 18.801349777118233,
"formula_full": "Pu1 Te1",
"formula_reduced": "PuTe",
"formula_anonymous": "AB",
"energy": -20.08764773,
"energy_per_atom": -10.043823865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.66564773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.916193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:31.115000Z",
"spacegroup": 225
},
{
"id": "mp-1209527",
"created_at": "2022-09-04T14:48:28.034706Z",
"structure_string": "Pr12 Sn24 Pd16\n1.0\n4.641355 0.000000 0.000000\n0.000000 15.843740 0.000000\n0.000000 0.000000 16.958575\nPr Sn Pd\n12 24 16\ndirect\n0.250000 0.752684 0.384668 Pr\n0.750000 0.247316 0.615332 Pr\n0.750000 0.252684 0.115332 Pr\n0.250000 0.747316 0.884668 Pr\n0.250000 0.618832 0.642823 Pr\n0.750000 0.381168 0.357177 Pr\n0.750000 0.118832 0.857177 Pr\n0.250000 0.881168 0.142823 Pr\n0.250000 0.016251 0.350109 Pr\n0.750000 0.983749 0.649891 Pr\n0.750000 0.516251 0.149891 Pr\n0.250000 0.483749 0.850109 Pr\n0.250000 0.539224 0.449605 Sn\n0.750000 0.460776 0.550395 Sn\n0.750000 0.039224 0.050395 Sn\n0.250000 0.960776 0.949605 Sn\n0.250000 0.106019 0.170331 Sn\n0.750000 0.893981 0.829669 Sn\n0.750000 0.606019 0.329669 Sn\n0.250000 0.393981 0.670331 Sn\n0.250000 0.379288 0.206520 Sn\n0.750000 0.620712 0.793480 Sn\n0.750000 0.879288 0.293480 Sn\n0.250000 0.120712 0.706520 Sn\n0.250000 0.229993 0.442885 Sn\n0.750000 0.770007 0.557115 Sn\n0.750000 0.729993 0.057115 Sn\n0.250000 0.270007 0.942885 Sn\n0.250000 0.580110 0.025634 Sn\n0.750000 0.419890 0.974366 Sn\n0.750000 0.080110 0.474366 Sn\n0.250000 0.919890 0.525634 Sn\n0.250000 0.662324 0.189569 Sn\n0.750000 0.337676 0.810431 Sn\n0.750000 0.162324 0.310431 Sn\n0.250000 0.837676 0.689569 Sn\n0.250000 0.399959 0.047657 Pd\n0.750000 0.600041 0.952343 Pd\n0.750000 0.899959 0.452343 Pd\n0.250000 0.100041 0.547657 Pd\n0.250000 0.233143 0.282211 Pd\n0.750000 0.766857 0.717789 Pd\n0.750000 0.733143 0.217789 Pd\n0.250000 0.266857 0.782211 Pd\n0.250000 0.121839 0.009540 Pd\n0.750000 0.878161 0.990460 Pd\n0.750000 0.621839 0.490460 Pd\n0.250000 0.378161 0.509540 Pd\n0.250000 0.525200 0.292040 Pd\n0.750000 0.474800 0.707960 Pd\n0.750000 0.025200 0.207960 Pd\n0.250000 0.974800 0.792040 Pd\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Pd"
],
"chemical_system": "Pd-Pr-Sn",
"density": 8.312398562523653,
"density_atomic": 0.04169764168377911,
"volume": 1247.0729254750306,
"volume_molar": 14.442401336914664,
"formula_full": "Pr12 Sn24 Pd16",
"formula_reduced": "Pr3(Sn3Pd2)2",
"formula_anonymous": "A3B4C6",
"energy": -277.1358249,
"energy_per_atom": -5.329535094230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.1358249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.209000Z",
"spacegroup": 62
},
{
"id": "mp-31064",
"created_at": "2022-09-04T14:48:28.036550Z",
"structure_string": "B12 H20 N2\n1.0\n0.000000 5.497930 5.497930\n5.497930 0.000000 5.497930\n5.497930 5.497930 0.000000\nB H N\n12 20 2\ndirect\n0.050490 0.949510 0.211738 B\n0.211738 0.788262 0.050490 B\n0.949510 0.050490 0.788262 B\n0.788262 0.949510 0.050490 B\n0.788262 0.050490 0.211738 B\n0.949510 0.788262 0.211738 B\n0.211738 0.949510 0.788262 B\n0.050490 0.788262 0.949510 B\n0.211738 0.050490 0.949510 B\n0.050490 0.211738 0.788262 B\n0.949510 0.211738 0.050490 B\n0.788262 0.211738 0.949510 B\n0.195713 0.195713 0.412860 H\n0.195713 0.195713 0.195713 H\n0.412860 0.195713 0.195713 H\n0.195713 0.412860 0.195713 H\n0.804287 0.804287 0.587140 H\n0.804287 0.804287 0.804287 H\n0.587140 0.804287 0.804287 H\n0.804287 0.587140 0.804287 H\n0.087363 0.912637 0.362093 H\n0.362093 0.637907 0.087363 H\n0.912637 0.087363 0.637907 H\n0.637907 0.912637 0.087363 H\n0.637907 0.087363 0.362093 H\n0.912637 0.637907 0.362093 H\n0.637907 0.362093 0.912637 H\n0.912637 0.362093 0.087363 H\n0.087363 0.362093 0.637907 H\n0.362093 0.087363 0.912637 H\n0.087363 0.637907 0.912637 H\n0.362093 0.912637 0.637907 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 34,
"nelements": 3,
"elements": [
"B",
"H",
"N"
],
"chemical_system": "B-H-N",
"density": 0.8888074468848521,
"density_atomic": 0.10229426898741104,
"volume": 332.3744363839606,
"volume_molar": 5.887075414499635,
"formula_full": "B12 H20 N2",
"formula_reduced": "B6H10N",
"formula_anonymous": "AB6C10",
"energy": -178.04271699,
"energy_per_atom": -5.236550499705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.74071699,
"band_gap": 5.6566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.524000Z",
"spacegroup": 202
},
{
"id": "mp-643683",
"created_at": "2022-09-04T14:48:28.040895Z",
"structure_string": "Ba10 Ga12 H4\n1.0\n3.903739 -6.761475 0.000000\n3.903739 6.761475 0.000000\n0.000000 0.000000 14.468098\nBa Ga H\n10 12 4\ndirect\n0.690837 0.022841 0.763084 Ba\n0.977159 0.667996 0.763084 Ba\n0.332004 0.309163 0.763084 Ba\n0.977159 0.309163 0.263084 Ba\n0.332004 0.022841 0.263084 Ba\n0.690837 0.667996 0.263084 Ba\n0.666667 0.333333 0.530886 Ba\n0.666667 0.333333 0.030886 Ba\n0.000000 0.000000 0.498386 Ba\n0.000000 0.000000 0.998386 Ba\n0.141451 0.458883 0.589409 Ga\n0.541117 0.682568 0.589409 Ga\n0.317432 0.858549 0.589409 Ga\n0.541117 0.858549 0.089409 Ga\n0.317432 0.458883 0.089409 Ga\n0.141451 0.682568 0.089409 Ga\n0.125605 0.473826 0.934005 Ga\n0.526174 0.651779 0.934005 Ga\n0.348221 0.874395 0.934005 Ga\n0.526174 0.874395 0.434005 Ga\n0.348221 0.473826 0.434005 Ga\n0.125605 0.651779 0.434005 Ga\n0.000000 0.000000 0.816367 H\n0.000000 0.000000 0.316367 H\n0.666667 0.333333 0.718704 H\n0.666667 0.333333 0.218704 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"H"
],
"chemical_system": "Ba-Ga-H",
"density": 4.813474704445513,
"density_atomic": 0.03404157853180425,
"volume": 763.7718672683998,
"volume_molar": 17.690544973916694,
"formula_full": "Ba10 Ga12 H4",
"formula_reduced": "Ba5(Ga3H)2",
"formula_anonymous": "A2B5C6",
"energy": -82.28742704999999,
"energy_per_atom": -3.164901040384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.57142705,
"band_gap": 0.3734999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:17.332000Z",
"spacegroup": 158
},
{
"id": "mp-1187467",
"created_at": "2022-09-04T14:48:28.044153Z",
"structure_string": "Th1 Bi1 Au2\n1.0\n0.000000 3.676115 3.676115\n3.676115 0.000000 3.676115\n3.676115 3.676115 0.000000\nTh Bi Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Th",
"density": 13.954463213078458,
"density_atomic": 0.04025897641479396,
"volume": 99.35672379713363,
"volume_molar": 14.95850440396951,
"formula_full": "Th1 Bi1 Au2",
"formula_reduced": "ThBiAu2",
"formula_anonymous": "ABC2",
"energy": -20.02760934,
"energy_per_atom": -5.006902335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.02760934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.376000Z",
"spacegroup": 225
},
{
"id": "mp-1198058",
"created_at": "2022-09-04T14:48:28.044436Z",
"structure_string": "Ba12 Y4 Fe8 O30\n1.0\n6.072133 0.000000 0.000000\n0.000000 8.167569 0.000000\n0.000000 0.357506 18.701170\nBa Y Fe O\n12 4 8 30\ndirect\n0.278449 0.000000 0.250000 Ba\n0.721551 0.000000 0.750000 Ba\n0.327157 0.500000 0.250000 Ba\n0.672843 0.500000 0.750000 Ba\n0.750919 0.974074 0.088795 Ba\n0.750919 0.025926 0.411205 Ba\n0.249081 0.025926 0.911205 Ba\n0.249081 0.974074 0.588795 Ba\n0.250070 0.500952 0.577450 Ba\n0.250070 0.499048 0.922550 Ba\n0.749930 0.499048 0.422550 Ba\n0.749930 0.500952 0.077450 Ba\n0.251887 0.753641 0.409191 Y\n0.251887 0.246359 0.090809 Y\n0.748113 0.246359 0.590809 Y\n0.748113 0.753641 0.909191 Y\n0.253696 0.754395 0.059573 Fe\n0.253696 0.245605 0.440427 Fe\n0.746304 0.245605 0.940427 Fe\n0.746304 0.754395 0.559573 Fe\n0.774407 0.769553 0.265550 Fe\n0.774407 0.230447 0.234450 Fe\n0.225593 0.230447 0.734450 Fe\n0.225593 0.769553 0.765550 Fe\n0.798836 0.000000 0.250000 O\n0.201164 0.000000 0.750000 O\n0.765088 0.957542 0.608988 O\n0.765088 0.042458 0.891012 O\n0.234912 0.042458 0.391012 O\n0.234912 0.957542 0.108988 O\n0.245004 0.528619 0.089502 O\n0.245004 0.471381 0.410498 O\n0.754996 0.471381 0.910498 O\n0.754996 0.528619 0.589502 O\n0.053006 0.723871 0.306779 O\n0.053006 0.276129 0.193221 O\n0.946994 0.276129 0.693221 O\n0.946994 0.723871 0.806779 O\n0.553989 0.748639 0.337887 O\n0.553989 0.251361 0.162113 O\n0.446011 0.251361 0.662113 O\n0.446011 0.748639 0.837887 O\n0.488724 0.765385 0.501573 O\n0.488724 0.234615 0.998427 O\n0.511276 0.234615 0.498427 O\n0.511276 0.765385 0.001573 O\n0.013155 0.769049 0.992682 O\n0.013155 0.230951 0.507318 O\n0.986845 0.230951 0.007318 O\n0.986845 0.769049 0.492682 O\n0.337058 0.693130 0.680014 O\n0.337058 0.306870 0.819986 O\n0.662942 0.306870 0.319986 O\n0.662942 0.693130 0.180014 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Y",
"density": 5.246343784740942,
"density_atomic": 0.05822250597264854,
"volume": 927.476395903808,
"volume_molar": 10.343321125389295,
"formula_full": "Ba12 Y4 Fe8 O30",
"formula_reduced": "Ba6Y2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -412.92679009,
"energy_per_atom": -7.646792409074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.26879009,
"band_gap": 2.464700000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0009572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.098000Z",
"spacegroup": 13
},
{
"id": "mp-780936",
"created_at": "2022-09-04T14:48:28.045228Z",
"structure_string": "Li5 V6 O5 F19\n1.0\n-5.161486 0.000000 0.000000\n0.083152 5.396971 0.000000\n-0.012261 -2.688145 -16.283480\nLi V O F\n5 6 5 19\ndirect\n0.453077 0.170441 0.553791 Li\n0.560698 0.180157 0.125873 Li\n0.821410 0.699288 0.843214 Li\n0.042893 0.659854 0.546140 Li\n0.967920 0.662423 0.117712 Li\n0.973790 0.301438 0.669073 V\n0.493920 0.164874 0.336838 V\n0.028212 0.036510 0.997114 V\n0.527369 0.516747 0.987603 V\n0.518883 0.797545 0.668199 V\n0.015475 0.691274 0.336339 V\n0.791821 0.031644 0.640333 O\n0.693047 0.528256 0.638719 O\n0.791261 0.696509 0.973006 O\n0.205837 0.303639 0.027481 O\n0.213354 0.954647 0.354231 O\n0.702797 0.187824 0.966594 F\n0.301410 0.139627 0.688269 F\n0.585832 0.210598 0.444855 F\n0.878731 0.010694 0.106014 F\n0.415394 0.132258 0.227393 F\n0.380288 0.466585 0.886691 F\n0.116405 0.317833 0.559136 F\n0.899463 0.387827 0.779958 F\n0.790213 0.374414 0.314362 F\n0.289351 0.462327 0.359559 F\n0.184104 0.641270 0.688968 F\n0.629101 0.505863 0.104470 F\n0.091452 0.936499 0.886461 F\n0.902814 0.706219 0.445883 F\n0.081528 0.614804 0.222035 F\n0.596136 0.864731 0.779518 F\n0.377315 0.819296 0.558915 F\n0.705444 0.870320 0.311365 F\n0.296768 0.807760 0.031373 F\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.8602654683085325,
"density_atomic": 0.07716066841625562,
"volume": 453.5989736530907,
"volume_molar": 7.804676765515553,
"formula_full": "Li5 V6 O5 F19",
"formula_reduced": "Li5V6O5F19",
"formula_anonymous": "A5B5C6D19",
"energy": -228.35351547,
"energy_per_atom": -6.524386156285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.94051547,
"band_gap": 0.6746000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0088636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.508000Z",
"spacegroup": 1
},
{
"id": "mp-971803",
"created_at": "2022-09-04T14:48:28.048226Z",
"structure_string": "Zn1 Hg3\n1.0\n4.563231 0.000000 0.000000\n0.000000 4.563231 0.000000\n0.000000 0.000000 4.563231\nZn Hg\n1 3\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Hg"
],
"chemical_system": "Hg-Zn",
"density": 11.659343649272289,
"density_atomic": 0.04209617427970265,
"volume": 95.02051120898805,
"volume_molar": 14.305672339692096,
"formula_full": "Zn1 Hg3",
"formula_reduced": "ZnHg3",
"formula_anonymous": "AB3",
"energy": -1.65840587,
"energy_per_atom": -0.4146014675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.65840587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.608000Z",
"spacegroup": 221
},
{
"id": "mp-1013714",
"created_at": "2022-09-04T14:48:28.050699Z",
"structure_string": "Ba3 Sb1 As1\n1.0\n6.492956 0.000000 0.000000\n0.000000 6.492956 0.000000\n0.000000 0.000000 6.492956\nBa Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"As"
],
"chemical_system": "As-Ba-Sb",
"density": 3.692311515291748,
"density_atomic": 0.018265965152565605,
"volume": 273.7331402002433,
"volume_molar": 32.969190019253595,
"formula_full": "Ba3 Sb1 As1",
"formula_reduced": "Ba3SbAs",
"formula_anonymous": "ABC3",
"energy": -16.85315151,
"energy_per_atom": -3.370630302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.66115151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.991000Z",
"spacegroup": 221
},
{
"id": "mp-1196243",
"created_at": "2022-09-04T14:48:28.053021Z",
"structure_string": "B32 P4 H96 Rh4 C28\n1.0\n11.159240 0.000000 0.000000\n3.273083 12.145172 0.000000\n5.185670 4.073886 12.251946\nB P H Rh C\n32 4 96 4 28\ndirect\n0.406337 0.256463 0.813467 B\n0.593663 0.743537 0.186533 B\n0.513761 0.186665 0.917108 B\n0.486239 0.813335 0.082892 B\n0.453468 0.318212 0.956976 B\n0.546532 0.681788 0.043024 B\n0.356452 0.379681 0.863569 B\n0.643548 0.620319 0.136431 B\n0.613563 0.297288 0.868767 B\n0.386437 0.702712 0.131233 B\n0.505059 0.431854 0.831994 B\n0.494941 0.568146 0.168006 B\n0.473427 0.388612 0.732244 B\n0.526573 0.611388 0.267756 B\n0.630990 0.386962 0.733862 B\n0.369010 0.613038 0.266138 B\n0.023806 0.133847 0.813318 B\n0.976194 0.866153 0.186682 B\n0.854228 0.060865 0.893014 B\n0.145772 0.939135 0.106986 B\n0.924913 0.965342 0.807288 B\n0.075087 0.034658 0.192712 B\n0.074628 0.031153 0.737929 B\n0.925372 0.968847 0.262071 B\n0.803176 0.084638 0.779013 B\n0.196824 0.915362 0.220987 B\n0.954454 0.064377 0.671540 B\n0.045546 0.935623 0.328460 B\n0.022241 0.180540 0.675651 B\n0.977759 0.819460 0.324349 B\n0.865492 0.197853 0.665441 B\n0.134508 0.802147 0.334559 B\n0.567883 0.165579 0.614747 P\n0.432117 0.834421 0.385253 P\n0.925013 0.395435 0.810797 P\n0.074987 0.604565 0.189203 P\n0.283756 0.204975 0.004161 H\n0.716244 0.795025 0.995839 H\n0.336842 0.218146 0.790485 H\n0.663158 0.781854 0.209515 H\n0.540256 0.090025 0.971847 H\n0.459744 0.909975 0.028153 H\n0.432428 0.329187 0.043645 H\n0.567572 0.670813 0.956355 H\n0.254783 0.442393 0.874073 H\n0.745217 0.557607 0.125927 H\n0.700220 0.277431 0.914650 H\n0.299780 0.722569 0.085350 H\n0.504535 0.527438 0.831676 H\n0.495465 0.472562 0.168324 H\n0.447146 0.451349 0.650841 H\n0.552854 0.548651 0.349159 H\n0.715199 0.440188 0.663055 H\n0.284801 0.559812 0.336945 H\n0.670921 0.075246 0.473543 H\n0.329079 0.924754 0.526457 H\n0.778930 0.063469 0.544161 H\n0.221070 0.936531 0.455839 H\n0.804575 0.278025 0.442371 H\n0.195425 0.721975 0.557629 H\n0.856308 0.191698 0.354812 H\n0.143692 0.808302 0.645188 H\n0.704318 0.283296 0.366646 H\n0.295682 0.716704 0.633354 H\n0.458587 0.024526 0.615992 H\n0.541413 0.975474 0.384008 H\n0.387822 0.061925 0.737562 H\n0.612178 0.938075 0.262438 H\n0.570149 0.933648 0.810093 H\n0.429851 0.066352 0.189907 H\n0.495788 0.853986 0.772348 H\n0.504212 0.146014 0.227652 H\n0.648651 0.899787 0.686001 H\n0.351349 0.100213 0.313999 H\n0.507552 0.354084 0.498107 H\n0.492448 0.645916 0.501893 H\n0.371037 0.296599 0.602479 H\n0.628963 0.703401 0.397521 H\n0.365770 0.171539 0.499772 H\n0.634230 0.828461 0.500228 H\n0.370084 0.317588 0.414629 H\n0.629916 0.682412 0.585371 H\n0.513033 0.216434 0.397449 H\n0.486967 0.783566 0.602551 H\n0.045620 0.936509 0.929170 H\n0.954380 0.063491 0.070830 H\n0.096012 0.162495 0.841816 H\n0.903988 0.837505 0.158184 H\n0.783806 0.039387 0.985230 H\n0.216194 0.960613 0.014770 H\n0.911571 0.866684 0.829246 H\n0.088429 0.133316 0.170754 H\n0.182308 0.984949 0.703740 H\n0.817692 0.015051 0.296260 H\n0.692328 0.061391 0.795249 H\n0.307672 0.938609 0.204751 H\n0.973344 0.032209 0.595600 H\n0.026656 0.967791 0.404400 H\n0.097630 0.240982 0.601792 H\n0.902370 0.759018 0.398208 H\n0.816456 0.267331 0.597189 H\n0.183544 0.732669 0.402811 H\n0.153485 0.347292 0.726906 H\n0.846515 0.652708 0.273094 H\n0.118706 0.483105 0.747824 H\n0.881294 0.516895 0.252176 H\n0.033591 0.576559 0.585451 H\n0.966409 0.423441 0.414549 H\n0.193536 0.503395 0.546578 H\n0.806464 0.496605 0.453422 H\n0.058465 0.439048 0.567267 H\n0.941535 0.560952 0.432733 H\n0.987231 0.428521 0.943530 H\n0.012769 0.571479 0.056470 H\n0.027112 0.281511 0.949008 H\n0.972888 0.718489 0.050992 H\n0.792008 0.249870 0.049871 H\n0.207992 0.750130 0.950129 H\n0.850429 0.307433 0.119583 H\n0.149571 0.692567 0.880417 H\n0.747040 0.398670 0.041256 H\n0.252960 0.601330 0.958744 H\n0.725376 0.522661 0.854922 H\n0.274624 0.477339 0.145078 H\n0.807516 0.563755 0.714589 H\n0.192484 0.436245 0.285411 H\n0.968019 0.652480 0.744258 H\n0.031981 0.347520 0.255742 H\n0.804642 0.714879 0.791176 H\n0.195358 0.285121 0.208824 H\n0.881398 0.612979 0.886279 H\n0.118602 0.387021 0.113721 H\n0.619739 0.221744 0.739179 Rh\n0.380261 0.778256 0.260821 Rh\n0.841510 0.248102 0.797004 Rh\n0.158490 0.751898 0.202996 Rh\n0.365640 0.245830 0.940838 C\n0.634360 0.754170 0.059162 C\n0.707201 0.124333 0.505431 C\n0.292799 0.875667 0.494569 C\n0.771086 0.225525 0.412288 C\n0.228914 0.774475 0.587712 C\n0.481295 0.037175 0.681142 C\n0.518705 0.962825 0.318858 C\n0.553780 0.925374 0.740368 C\n0.446220 0.074626 0.259632 C\n0.459985 0.275317 0.540168 C\n0.540015 0.724683 0.459832 C\n0.426110 0.242073 0.458985 C\n0.573890 0.757927 0.541015 C\n0.001366 0.998749 0.868209 C\n0.998634 0.001251 0.131791 C\n0.087193 0.429601 0.717133 C\n0.912807 0.570399 0.282867 C\n0.092764 0.490564 0.597702 C\n0.907236 0.509436 0.402298 C\n0.948526 0.355435 0.945339 C\n0.051474 0.644565 0.054661 C\n0.827441 0.326521 0.043990 C\n0.172559 0.673479 0.956010 C\n0.821740 0.537987 0.794856 C\n0.178260 0.462013 0.205144 C\n0.872746 0.634051 0.804774 C\n0.127254 0.365949 0.195226 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Rh",
"C"
],
"chemical_system": "B-C-H-P-Rh",
"density": 1.3145482493824159,
"density_atomic": 0.09876441289052688,
"volume": 1660.5171356790424,
"volume_molar": 6.097480442348299,
"formula_full": "B32 P4 H96 Rh4 C28",
"formula_reduced": "B8PH24RhC7",
"formula_anonymous": "ABC7D8E24",
"energy": -873.38484995,
"energy_per_atom": -5.325517377743902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -873.38484995,
"band_gap": 1.6749999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.6278165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.470000Z",
"spacegroup": 2
}
]
}